3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid

C7H12F3NO4S — CID 79793520

IUPAC3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-3-4-16(14,15)11-6(2,5(12)13)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyBBQOBWOYAHHTBG-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.72
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid

3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid (PubChem CID 79793520) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid
PubChem CID79793520
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-3-4-16(14,15)11-6(2,5(12)13)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13)
InChIKeyBBQOBWOYAHHTBG-UHFFFAOYSA-N
XLogP0.72
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid (CID 79793520) is 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid is CCCS(=O)(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid?
The InChIKey is BBQOBWOYAHHTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-3-4-16(14,15)11-6(2,5(12)13)7(8,9)10/h11H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid?
3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid has a molecular weight of 263.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-(propylsulfonylamino)propanoic acid is sourced from PubChem (CID 79793520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).